采用第一性原理计算方法对SBBO(Sr2Be2B2O7)簇晶体结构稳定性问题进行了研究.通过对K2.Al2B2O7晶体、Na2Al2B2O7晶体和Sr2Be2B2O7晶体结构稳定性的计算,发现SBBO簇晶体结构的稳定性是由其基本结构单元[M2B2 O7]∞(M=Be,Al)层间键合牢固程度所决定的,理论计算很好地符合了实验结果.这一结论具有普遍意义,并且可以用于该簇其它晶体的结构稳定性分析.
参考文献
| [1] | Chen CT;Bai L;Wang ZZ;Li RK .Development of new NLO crystals for UV and IR applications[J].Journal of Crystal Growth,2006(2):169-178. |
| [2] | Chen C T;Wang Y B;Wu B C et al.Design and synthesis of an ultraviolet-transparent nonlinear optical crystal Sr2Be2B2O7[J].NATURE,1995,373:322. |
| [3] | Keiji Nagai;Yasushi Fujimoto;Hidenobu Shiroishi;Masao Kaneko;Takayoshi Norimatsu;Tatsuhiko Yamanaka .Drastic Photoluminescence Quenching of Perylene Derivative Membrane with Phthalocyanine Coating[J].Chemistry Letters,2001(4):354-355. |
| [4] | Ye N;Zeng W R;Wu B C et al.Design and synthesis of an new nonlinear optical crystal BaAl2B2O7[J].Proceedings of Spie,1998,3556:21. |
| [5] | Hu Z G;Higashiyama T;Yoshimura M et al.The crystal structure of K2Al2B2O07[J].Zeitschrift für Kristallographie,1999,214:433. |
| [6] | Corbel G.;Leblanc M. .Crystal structure of Na2M2(BO3)(2)O (M = Al, Ga); comparison with other layered oxyborates and SiP2O7[J].International Journal of Quantum Chemistry,2000(2):344-349. |
| [7] | He M;Chen X L et al.Crystal structure and infrared spectra of Na2Al2B2O7[J].Journal of Alloys and Compounds,2001,327:210. |
| [8] | Vanderhilt D .Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J].Physical Review B,1990,41:7892. |
| [9] | Perdew P;Wang Y .Accurate and simple analytic representation of the electron-gas correlation energy[J].Physical Review B:Condensed Matter,1992,45:13244. |
| [10] | Monkhorst H J;Pack J D .Special points for Brillouin-zone integrations[J].Physical Review B:Condensed Matter,1976,13:5188. |
| [11] | Methfessel M et al.High-precision sampling for Brillouinzone integration in metals[J].Physical Review B:Condensed Matter,1989,40:3616. |
| [12] | Ye N;Zeng W R;Wu B C et al.New nonlinear optical crystal K2Al2B1O7[J].Journal of the Optical Society of America,2000,B17:764. |
| [13] | Meng, XY;Gao, JH;Wang, ZZ;Li, RK;Chen, CT .Structure instability of A(2)Al(2)B(2)O(7) (A=K, Na) crystals[J].The journal of physics and chemistry of solids,2005(10):1655-1659. |
| [14] | Demuth Th;Jeanvoine Y;Hafner J et al.Polymorphism in silica studied in the local density and generalized-gradient approximations[J].Journal of Physics:Condensed Matter,1999,11:3833. |
| [15] | Gao J H et al.Preparation and structure of NaSr0.5Al2B2O7and NaCa0.5Al2R2O7[J].Journal of Solid State Chemistry,2005,178:1513. |
| [16] | He M;Kienle L;Simon A;Chen XL;Duppel V .Re-examination of the crystal structure of Na2Al2B2O7: stacking faults and twinning[J].International Journal of Quantum Chemistry,2004(9):3212-3218. |
| [17] | Chen C;Lin Z;Wang Z .The development of new borate-based UV nonlinear optical crystals[J].Applied physics, B. Lasers and optics,2005(1):1-25. |
| [18] | Brown I D;Altermatt D .Bond-valence parameters obtaned from a systematic analysis of the inorganic crystal structure database[J].Acta Crystallographica Section B:Structural Science,1985,41:244. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%